After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

Protein–ligand interactions are crucial in many biochemical processes and biomedical
applications, yet accurately calculating the binding free energy of the interactions still …

It is crucial to accurately describe non-covalent weak interactions between the components
of cholesterol/β-cyclodextrin inclusion complex in the modulation of its stability. Experimental …

In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …

We employed the recently developed density functional tight binding (DFTB) method's
Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti2C MXenes, namely three …

The design of efficient electrocatalysts is limited by scaling relationships governing trade-offs
between thermodynamic and kinetic performance metrics. This ″iron law ″of …

Metal-modified zeolites are versatile catalytic materials with a wide range of industrial
applications. Their catalytic behaviour is determined by the nature of externally introduced …

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB
tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second …

In the past decade, Ru-bda (bda= 2, 2′-bipyridine-6, 6′-dicarboxylic acid) complexes
have emerged as extremely effective water oxidation catalysts, rendering them a potential …

While computational screening with first-principles density functional theory (DFT) is
essential for evaluating candidate catalysts, limitations in accuracy typically prevent the …